NPASS Natural Product

Natural Product: NPC243083

Natural Product ID:	NPC243083
Common Name:	Pinocembrin
IUPAC Name:	(2S)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
Synonyms:	(2S)-Pinocembrin; NSC-43318
Molecular Formula:	C15H12O4
Standard InCHIKey:	URFCJEUYXNAHFI-ZDUSSCGKSA-N
Standard InCHI:	InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1
Canonical SMILES:	Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10026	Mitracarpus scaber	Species	Rubiaceae	Eukaryota	UNPD*
NPO10038.1	Abies pinsapo var. marocana	Varieties	Pinaceae	Eukaryota	UNPD*
NPO10132	Schizophyllum lobatum	Species	Schizophyllaceae	Eukaryota	UNPD*
NPO10177	Eria linearifolia	Species	Orchidaceae	Eukaryota	UNPD*
NPO10254	Melaleuca cuticularis	Species	Myrtaceae	Eukaryota	UNPD*
NPO10367	Gaillardia coahuilensis	Species	Asteraceae	Eukaryota	UNPD*
NPO10494	Alpinia katsumadai	Species	Staphylinidae	Eukaryota	TM-MC*
NPO10494	Alpinia katsumadai	Species	Staphylinidae	Eukaryota	PMID[22459211]
NPO10588	Diploschistes violarius	Species	Graphidaceae	Eukaryota	UNPD*
NPO1086	Botrytis cinerea	Species	Sclerotiniaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
EC50	5
ED50	6
IC50	18
MIC	6
Others	45
Potency	3

Activity Type	# Activity
Cell Line	22
Individual Protein	15
Organism	12
Others	34

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	=	59300000	nM	25278230
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency		7943.3	nM	PubChem BioAssay data set
NPT1107	Organism	Mycobacterium smegmatis str. MC2 155	Mycobacterium smegmatis str. MC2 155	MIC	=	128	ug/ml	22459211
NPT115	Organism	Mycobacterium tuberculosis H37Ra	Mycobacterium tuberculosis H37Ra	MIC	=	12.5	ug/ml	22280816
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	ED50	=	8.86	ug	19342224
NPT1265	Individual Protein	Serine/threonine-protein kinase PIM1	Homo sapiens	IC50	=	107000	nM	17637507
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	ED50	>	0.02	nM	21973101
NPT1603	Individual Protein	Cytochrome P450 1A1	Homo sapiens	IC50	=	7906	nM	20696580
NPT1604	Individual Protein	Cytochrome P450 1B1	Homo sapiens	IC50	=	1679	nM	20696580

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Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC243083 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	1161
0.2-0.3	2650
0.3-0.4	6405
0.4-0.5	6661
0.5-0.6	2490
0.6-0.7	4407
0.7-0.8	3675
0.8-0.85	1601
0.85-0.9	994
0.9-0.95	464
0.95-1	110

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Similarity Score	Similarity Level	Natural Product ID
0.9353	High Similarity	NPC110776
0.9353	High Similarity	NPC303185
0.9353	High Similarity	NPC87486
0.9353	High Similarity	NPC124780
0.9353	High Similarity	NPC271590

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC243083 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	283
0.1-0.2	891
0.2-0.3	1478
0.3-0.4	2450
0.4-0.5	2053
0.5-0.6	1292
0.6-0.7	495
0.7-0.8	155
0.8-0.85	39
0.85-0.9	16
0.9-0.95	6
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7059	Intermediate Similarity	NPD5406	Approved
0.7066	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD9494	Approved
0.7078	Intermediate Similarity	NPD2424	Discontinued
0.709	Intermediate Similarity	NPD968	Approved

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Structure

External Identifiers

PubChem CID	68071
ChEMBL	CHEMBL399910
ZINC

Physicochemical Properties

Molecular Weight:	256.07
ALogP:	-1.3541
MLogP:	2.67
XLogP:	2.493
# Rotatable Bonds:	3
Polar Surface Area:	66.76
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	19

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